Theoretical Studies of Proton Transfer in Water and Model Polymer Electrolyte Systems

The interactions of H3O+ with water and model Nafion structures are studied using ab initio, density functional theory, and molecular dynamics simulations. In the gas phase, H3O+ is solvated by a well-defined first solvation shell with three water molecules, while an additional water molecule locate...

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Veröffentlicht in:	Industrial & engineering chemistry research 2001-10, Vol.40 (22), p.4789-4800
Hauptverfasser:	Li, Tao, Wlaschin, Aaron, Balbuena, Perla B
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Chemistry Exact sciences and technology Exchange resins and membranes Forms of application and semi-finished materials General and physical chemistry Polymer industry, paints, wood Solutions Solvation. Solvent properties Technology of polymers
Online-Zugang:	Volltext
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